| Home | Organizers | Proceedings Editors | Proceedings Contributors | Search | | ||
|
|
|||
|
||||
|
|
||||
| Title: | COMPUTATIONAL DESIGN OF NANOMATERIALS FOR HYDROGEN STORAGE | |
| DOI No: | 10.1142/9789812838025_0024 | |
| Source: | MATERIALS ISSUES IN A HYDROGEN ECONOMY (pp 244-260) | |
| Author(s): | QIANG SUN
Department of Advanced Materials and Nanotechnology, Peking University, Beijing 100871, China Department of Physics, Virginia Commonwealth University, Richmond, VA 23284, USA QIAN WANG Department of Physics, Virginia Commonwealth University, Richmond, VA 23284, USA PURU JENA Department of Physics, Virginia Commonwealth University, Richmond, VA 23284, USA |
|
| Abstract: | Based on density functional theory we have explored several nanostructures for hydrogen storage, including BN cage, metal decorated fullerenes, hybrid organic and inorganic structures, and the supramolecular assembly of Cp rings. We have shown that in nanostructures the size and shape provide additional variables to tune the bonding environment so that clustering of doped metal atoms can be avoided and adsorption energies can be improved. | |
| Full Text: | View full text in PDF format (3820KB) | |
| TOC: | Back to Table of Contents | |
|
||